1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C21H18N4O3 — CID 3572870

IUPAC1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCCn1c2ccccc2n2nc(C)c(C(=O)C=Cc3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C21H18N4O3/c1-3-23-17-6-4-5-7-18(17)24-21(23)20(14(2)22-24)19(26)13-10-15-8-11-16(12-9-15)25(27)28/h4-13H,3H2,1-2H3
InChIKeyNGZMJELRGAHUFK-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.42
Rot. Bonds5

About 1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one

1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 3572870) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID3572870
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCCn1c2ccccc2n2nc(C)c(C(=O)C=Cc3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C21H18N4O3/c1-3-23-17-6-4-5-7-18(17)24-21(23)20(14(2)22-24)19(26)13-10-15-8-11-16(12-9-15)25(27)28/h4-13H,3H2,1-2H3
InChIKeyNGZMJELRGAHUFK-UHFFFAOYSA-N
XLogP4.42
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3112954
4-hydroxy-1-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]quinolin-2-one
CID 54698785
(E)-1-[4-methyl-2-[4-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 5466743
1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3123837
1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 898287
(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 34046964
O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate
CID 6450716
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 47046246
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 3572870) is 1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one is CCn1c2ccccc2n2nc(C)c(C(=O)C=Cc3ccc([N+](=O)[O-])cc3)c12.
What is the InChIKey of 1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is NGZMJELRGAHUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-3-23-17-6-4-5-7-18(17)24-21(23)20(14(2)22-24)19(26)13-10-15-8-11-16(12-9-15)25(27)28/h4-13H,3H2,1-2H3.
What are the key properties of 1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 374.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 3572870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).